Gaussian 09 GINC-KIMIK2065 CBGUSER 000083105 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 277.14946099999986 0 1 AuxInfo=1/0/N:16,17,18,10,15,14,12,9,13,11,8,6,7,4,5,3,2,1/E:(2,3)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,17.4,18.1/rA:32S1P4OOOO1O1NC3CC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s9;s8s9;s9;s3s12;s11;s13s14;s10;s4;s5;s10;s10;s12;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16118.inp" -scrdir="/scratch/" chk=000083105.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000083105 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 3 4 5 6 7 8 9 9 9 10 10 10 11 12 12 13 14 14 15 16 16 16 17 17 17 18 18 18 2 3 4 5 13 17 18 8 8 11 10 11 12 16 19 20 14 13 21 15 15 22 23 24 25 26 27 28 29 30 31 32 1.9503 1.6213 1.6286 1.627 1.3688 1.4177 1.4175 1.2538 1.2537 1.4222 1.4947 1.3948 1.3949 1.5253 1.0923 1.1021 1.3949 1.391 1.0839 1.391 1.3949 1.087 1.0863 1.0959 1.0947 1.0943 1.0928 1.0933 1.0928 1.093 1.0926 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 1 1 3 3 4 2 2 2 6 6 7 10 10 11 9 9 9 16 16 19 8 8 9 9 9 13 3 3 12 11 11 15 13 13 14 10 10 10 24 24 25 4 4 4 27 27 28 5 5 5 30 30 31 2 2 2 2 2 2 3 4 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 3 4 5 4 5 5 13 17 18 7 11 11 11 12 12 16 19 20 19 20 20 9 14 14 13 21 21 12 15 15 15 22 22 14 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 116.9553 115.8905 117.3066 101.046 102.042 100.9367 126.4844 119.8476 119.7935 122.2009 118.8942 118.9049 121.3345 118.6669 119.9987 112.2351 116.5358 106.571 115.0005 105.0357 99.4983 120.9656 119.0249 120.0095 119.72 118.9298 121.3497 119.7272 119.7191 120.5536 119.9872 122.2516 117.7612 119.731 120.4782 119.7908 111.1851 110.0259 112.2148 107.7068 107.5346 108.0027 108.5838 110.8022 109.6793 108.8854 108.8723 109.976 108.447 109.8734 111.141 108.6956 108.6924 109.9344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 6 6 7 7 11 11 11 12 12 12 10 10 12 12 10 10 11 11 9 9 9 19 19 19 20 20 20 8 8 9 9 9 9 21 21 3 3 12 12 11 11 22 22 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 3 3 3 4 4 4 5 5 5 13 13 17 17 17 18 18 18 11 11 11 11 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 16 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 13 13 13 17 17 17 18 18 18 12 15 27 28 29 30 31 32 9 14 9 14 16 19 20 16 19 20 8 14 8 14 13 21 13 21 24 25 26 24 25 26 24 25 26 15 22 15 22 3 15 3 15 14 23 14 23 13 23 13 23 -53.2434 -179.9983 76.1566 52.5478 -179.9978 -75.2704 -170.8171 60.003 -43.928 -30.0266 149.9999 159.693 40.1532 -81.4471 -161.9166 79.4062 -42.4962 179.9968 -0.0079 -0.0151 179.9801 -90.0221 45.5787 155.5184 90.0064 -134.3929 -24.4531 0.0251 -179.9701 179.9962 0.001 179.9703 0.2079 -0.0016 -179.764 -57.7304 -176.9689 62.7543 165.9521 46.7136 -73.5631 57.6642 -61.5743 178.1489 -179.9923 0.0095 0.0029 -179.9952 -179.9751 -0.0018 -0.2186 179.7547 179.979 -0.0406 0.0057 179.986 -0.0063 -179.9867 179.992 0.0115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 156 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 51778 LenC2= 9043 LenP2D= 28196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.79D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00184 0.00344 0.00390 0.00619 0.01032 0.01301 0.01645 0.01779 0.02028 0.02157 0.02170 0.02183 0.02192 0.02243 0.02268 0.02500 0.02997 0.04702 0.05540 0.05593 0.05726 0.09273 0.09675 0.10303 0.10560 0.10783 0.10937 0.11959 0.12524 0.12879 0.12992 0.15070 0.15770 0.15995 0.15998 0.16018 0.16033 0.16043 0.16067 0.16091 0.16293 0.16505 0.17026 0.18008 0.18776 0.20066 0.22407 0.22510 0.23313 0.24220 0.24760 0.25021 0.25263 0.26160 0.27611 0.29176 0.30392 0.33243 0.33445 0.34143 0.34297 0.34377 0.34416 0.34481 0.34489 0.34536 0.34556 0.34788 0.34874 0.35190 0.35259 0.35531 0.38220 0.39952 0.41253 0.41521 0.42153 0.42661 0.43501 0.44640 0.44687 0.45511 0.46552 0.47238 0.49358 0.56606 0.69855 0.79541 0.81879 RFO step: Lambda=-4.28452328D-08. 1 2 3 0.00126454 0.00000116 0.00000000 0.00000068 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.85899 3.36252 3.24868 3.23661 2.66187 2.80169 2.81859 2.44716 2.44490 2.79825 2.87688 2.69835 2.67942 2.93580 2.08187 2.09052 2.68201 2.66725 2.07041 2.67417 2.64540 2.06498 2.06526 2.08797 2.08751 2.08338 2.07762 2.08801 2.08533 2.07785 2.08156 2.08606 2.04962 2.10550 2.00501 1.67085 1.81892 1.75877 2.15514 2.07610 2.09459 2.14606 2.05604 2.08101 2.20333 2.04730 2.03255 1.95544 1.93944 1.88646 1.89606 1.90028 1.88454 2.13937 2.01555 2.12823 2.12255 2.06674 2.09390 2.14894 2.02181 2.11169 2.10162 2.06844 2.11310 2.06924 2.08906 2.12489 1.94029 1.91862 1.92752 1.88941 1.89998 1.88678 1.82456 1.92969 1.92297 1.92626 1.92864 1.92935 1.81156 1.92066 1.92959 1.93781 1.93162 1.92964 -0.87848 -3.12973 1.36169 -0.76053 1.45079 -2.98786 -3.03102 0.98506 -0.73942 -0.44270 2.73997 2.96572 0.89279 -1.24508 -3.10376 1.10467 -1.03194 -2.82788 0.30526 0.32641 -2.82363 -1.56239 0.56224 2.62710 1.58139 -2.57717 -0.51231 -0.00684 -3.13944 3.13259 -0.00001 -3.11958 0.02456 0.02397 -3.11507 -0.99460 -3.08638 1.11637 3.13928 1.04750 -1.03294 1.09102 -1.00077 -3.08120 3.12606 -0.00908 -0.02392 3.12413 -3.12321 -0.02475 0.01579 3.11425 3.10169 -0.03686 0.00023 -3.13832 0.02342 -3.12128 -3.12479 0.01369 0.00003 0.00008 0.00001 -0.00002 0.00005 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00004 0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00005 0.00019 -0.00008 0.00005 0.00015 -0.00005 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00006 -0.00002 0.00001 -0.00001 0.00001 0.00008 -0.00010 0.00010 0.00012 -0.00018 -0.00005 -0.00002 -0.00019 0.00014 0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00006 -0.00001 -0.00001 -0.00006 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00003 -0.00003 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00000 0.00000 0.00003 0.00000 -0.00014 0.00011 0.00014 0.00011 -0.00010 -0.00012 0.00005 -0.00004 -0.00003 0.00001 -0.00001 0.00001 0.00040 0.00039 0.00044 0.00039 0.00054 0.00037 0.00094 0.00091 0.00084 -0.00109 -0.00091 -0.00012 -0.00022 -0.00024 0.00099 0.00097 0.00099 -0.00018 -0.00027 -0.00018 -0.00027 0.00009 0.00005 0.00008 0.00024 0.00020 0.00023 0.00004 0.00013 -0.00011 -0.00002 -0.00016 -0.00008 -0.00003 0.00006 0.00000 0.00002 0.00004 0.00002 0.00004 0.00006 0.00002 0.00004 0.00006 0.00012 0.00008 0.00003 -0.00001 0.00025 0.00006 0.00017 -0.00003 -0.00023 -0.00017 -0.00005 0.00001 0.00001 -0.00005 0.00004 -0.00001 0.00004 0.00013 -0.00001 -0.00004 0.00005 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00005 -0.00003 0.00013 0.00006 -0.00008 -0.00004 -0.00015 0.00005 -0.00003 -0.00004 0.00004 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00003 -0.00002 0.00004 -0.00003 -0.00003 -0.00002 0.00004 -0.00002 -0.00002 0.00003 -0.00001 -0.00008 0.00005 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00010 -0.00004 0.00004 0.00006 0.00003 -0.00001 0.00000 0.00006 -0.00003 -0.00002 -0.00001 0.00037 0.00040 0.00044 0.00029 0.00025 0.00018 0.00000 0.00004 0.00001 -0.00081 -0.00073 0.00109 0.00109 0.00115 0.00045 0.00049 0.00046 0.00052 0.00056 0.00054 0.00058 -0.00026 -0.00018 -0.00021 -0.00032 -0.00025 -0.00027 -0.00005 -0.00009 0.00002 -0.00002 0.00009 0.00003 0.00004 -0.00002 -0.00008 -0.00009 -0.00011 -0.00015 -0.00016 -0.00018 -0.00012 -0.00013 -0.00015 -0.00005 0.00000 -0.00001 0.00003 0.00007 -0.00002 0.00013 0.00004 -0.00010 -0.00011 -0.00001 -0.00002 0.00002 0.00004 -0.00002 -0.00001 0.00014 0.00008 0.00018 -0.00013 0.00010 0.00013 -0.00006 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00003 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00014 0.00023 0.00018 -0.00026 -0.00009 -0.00018 -0.00013 0.00011 -0.00003 0.00004 -0.00001 0.00002 -0.00002 0.00000 0.00006 0.00002 -0.00002 -0.00002 -0.00005 0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00003 -0.00002 -0.00005 0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00013 0.00001 0.00010 0.00015 -0.00004 -0.00009 0.00004 -0.00004 0.00004 -0.00002 -0.00003 0.00001 0.00078 0.00080 0.00088 0.00069 0.00079 0.00055 0.00094 0.00095 0.00084 -0.00190 -0.00163 0.00098 0.00087 0.00091 0.00144 0.00145 0.00145 0.00034 0.00029 0.00036 0.00031 -0.00017 -0.00013 -0.00013 -0.00009 -0.00005 -0.00005 -0.00001 0.00005 -0.00009 -0.00004 -0.00007 -0.00004 0.00001 0.00003 -0.00008 -0.00007 -0.00006 -0.00013 -0.00013 -0.00012 -0.00010 -0.00010 -0.00008 0.00007 0.00008 0.00002 0.00003 0.00032 0.00004 0.00030 0.00002 -0.00033 -0.00028 -0.00006 -0.00002 0.00003 -0.00001 0.00002 -0.00002 3.85913 3.36260 3.24886 3.23648 2.66197 2.80182 2.81853 2.44716 2.44489 2.79827 2.87687 2.69836 2.67944 2.93583 2.08188 2.09053 2.68205 2.66722 2.07041 2.67418 2.64540 2.06497 2.06527 2.08797 2.08752 2.08338 2.07763 2.08798 2.08532 2.07785 2.08156 2.08607 2.04964 2.10536 2.00524 1.67103 1.81866 1.75868 2.15496 2.07597 2.09470 2.14603 2.05608 2.08100 2.20336 2.04727 2.03255 1.95550 1.93945 1.88643 1.89604 1.90023 1.88455 2.13934 2.01559 2.12822 2.12254 2.06676 2.09388 2.14890 2.02184 2.11170 2.10162 2.06842 2.11313 2.06924 2.08902 2.12492 1.94029 1.91860 1.92752 1.88942 1.89999 1.88678 1.82443 1.92970 1.92308 1.92641 1.92860 1.92926 1.81160 1.92063 1.92963 1.93779 1.93159 1.92964 -0.87770 -3.12893 1.36258 -0.75985 1.45158 -2.98730 -3.03008 0.98601 -0.73857 -0.44461 2.73834 2.96670 0.89366 -1.24417 -3.10232 1.10612 -1.03049 -2.82754 0.30556 0.32678 -2.82332 -1.56256 0.56211 2.62696 1.58130 -2.57722 -0.51236 -0.00684 -3.13939 3.13250 -0.00005 -3.11965 0.02452 0.02398 -3.11503 -0.99467 -3.08645 1.11631 3.13915 1.04737 -1.03305 1.09092 -1.00086 -3.08129 3.12613 -0.00900 -0.02391 3.12415 -3.12289 -0.02471 0.01609 3.11427 3.10137 -0.03714 0.00017 -3.13833 0.02345 -3.12129 -3.12477 0.01367 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000012 0.006932 0.001265 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.150045e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 3 4 5 6 7 8 9 9 9 10 10 10 11 12 12 13 14 14 15 16 16 16 17 17 17 18 18 18 2 3 4 5 13 17 18 8 8 11 10 11 12 16 19 20 14 13 21 15 15 22 23 24 25 26 27 28 29 30 31 32 2.0421 1.7794 1.7191 1.7127 1.4086 1.4826 1.4915 1.295 1.2938 1.4808 1.5224 1.4279 1.4179 1.5536 1.1017 1.1063 1.4193 1.4114 1.0956 1.4151 1.3999 1.0927 1.0929 1.1049 1.1047 1.1025 1.0994 1.1049 1.1035 1.0996 1.1015 1.1039 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 1 1 3 3 4 2 2 2 6 6 7 10 10 11 9 9 9 16 16 19 8 8 9 9 9 13 3 3 12 11 11 15 13 13 14 10 10 10 24 24 25 4 4 4 27 27 28 5 5 5 30 30 31 2 2 2 2 2 2 3 4 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 3 4 5 4 5 5 13 17 18 7 11 11 11 12 12 16 19 20 19 20 20 9 14 14 13 21 21 12 15 15 15 22 22 14 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 117.4343 120.6361 114.8786 95.7324 104.2165 100.7701 123.4803 118.9516 120.0111 122.9601 117.8023 119.2333 126.2418 117.3015 116.4566 112.0382 111.1215 108.0859 108.6361 108.878 107.9763 122.5769 115.4826 121.9387 121.613 118.4153 119.9716 123.1254 115.8413 120.9907 120.4142 118.5128 121.0719 118.5586 119.6942 121.747 111.1704 109.9285 110.4389 108.2555 108.8606 108.1043 104.5397 110.5629 110.1783 110.3664 110.503 110.5434 103.7946 110.0459 110.5573 111.0281 110.6736 110.56 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 6 6 7 7 11 11 11 12 12 12 10 10 12 12 10 10 11 11 9 9 9 19 19 19 20 20 20 8 8 9 9 9 9 21 21 3 3 12 12 11 11 22 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 3 3 3 4 4 4 5 5 5 13 13 17 17 17 18 18 18 11 11 11 11 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 16 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 13 13 13 17 17 17 18 18 18 12 15 27 28 29 30 31 32 9 14 9 14 16 19 20 16 19 20 8 14 8 14 13 21 13 21 24 25 26 24 25 26 24 25 26 15 22 15 22 3 15 3 15 14 23 14 23 13 23 13 -50.3329 -179.3203 78.0193 -43.5754 83.1239 -171.1915 -173.6648 56.4397 -42.3656 -25.3649 156.9889 169.9234 51.1533 -71.3376 -177.8326 63.2927 -59.1257 -162.0256 17.4903 18.7021 -161.782 -89.5181 32.214 150.5216 90.607 -147.6609 -29.3534 -0.3916 -179.8766 179.4842 -0.0008 -178.739 1.4072 1.3736 -178.4802 -56.9862 -176.8364 63.9633 179.8676 60.0174 -59.1829 62.5106 -57.3397 -176.5399 179.1099 -0.52 -1.3708 178.9992 -178.9469 -1.4182 0.9046 178.4334 177.7138 -2.1118 0.0133 -179.8123 1.3421 -178.836 -179.0375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.14946099999986 AuxInfo=1/0/N:16,17,18,10,15,14,12,9,13,11,8,6,7,4,5,3,2,1/E:(2,3)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,17.4,18.1/rA:32S1P4OOOO1O1NC3CC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s9;s8s9;s9;s3s12;s11;s13s14;s10;s4;s5;s10;s10;s12;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.950272 0.000000 3.049362 1.621263 0.000000 3.038050 1.628610 2.508516 0.000000 3.059743 1.627001 2.525127 2.510966 0.000000 7.756671 7.502564 6.263006 8.757742 7.840735 0.000000 7.319644 7.191375 6.287668 8.654161 7.183669 2.195260 0.000000 6.908009 6.669749 5.572742 8.031847 6.864877 1.253842 1.253684 0.000000 4.834837 4.466154 3.658569 5.935613 4.478979 3.577759 2.747604 2.451425 0.000000 5.524560 5.359630 4.872436 6.907122 5.052504 4.158156 2.495721 2.904433 1.494707 0.000000 5.652959 5.278392 4.150700 6.613130 5.544550 2.306083 2.306076 1.422193 1.394822 2.519536 0.000000 3.723099 3.093141 2.386767 4.555214 3.158147 4.722003 4.141254 3.723992 1.394937 2.486048 2.415986 0.000000 3.600068 2.672279 1.368778 3.851155 3.256283 4.923010 4.943991 4.203981 2.409277 3.767858 2.781922 1.390994 0.000000 5.570017 5.039872 3.658574 6.144722 5.598096 2.707571 3.561766 2.427623 2.416069 3.795876 1.394880 2.789903 2.409392 0.000000 4.637934 3.875645 2.386661 4.824471 4.609793 4.102129 4.720795 3.708276 2.789683 4.284127 2.415886 2.415955 1.390984 1.394925 0.000000 5.417341 5.785118 5.561721 7.407358 5.662267 4.713334 2.984722 3.544442 2.507220 1.525305 3.352415 3.317424 4.541900 4.572836 5.062497 0.000000 3.480762 2.638271 3.866832 1.417699 3.170139 10.064749 9.824170 9.284081 7.088880 7.909980 7.878359 5.702527 5.165400 7.493732 6.198548 8.278072 0.000000 4.374074 2.635979 3.033752 2.864974 1.417518 8.292914 7.740327 7.378608 5.120506 5.731571 6.076366 3.873753 3.812789 6.034450 5.019928 6.604471 3.522251 0.000000 6.593322 6.298510 5.691478 7.793468 5.876966 3.986881 2.081474 2.792625 2.210450 1.092303 2.842206 3.340506 4.535058 4.188439 4.880014 2.219899 8.829806 6.380285 0.000000 5.351416 5.044297 4.784264 6.555612 4.434374 5.161718 3.521106 3.916934 2.094828 1.102065 3.353924 2.530115 3.904146 4.485920 4.704808 2.100777 7.452734 5.058108 1.674804 0.000000 3.391199 2.780049 2.646729 4.303021 2.439184 5.675575 4.789520 4.589704 2.140884 2.661141 3.390810 1.083871 2.162958 3.873633 3.405194 3.353517 5.266846 3.312535 3.569281 2.274812 0.000000 6.460204 5.962335 4.515176 6.944773 6.610652 2.432906 3.931830 2.684628 3.415710 4.694194 2.178398 3.876279 3.379546 1.086977 2.130689 5.406700 8.315826 6.982449 4.951538 5.465289 4.960119 0.000000 5.002245 4.164374 2.632693 4.781944 5.094825 4.751752 5.675931 4.577965 3.876016 5.370455 3.398971 3.401766 2.155883 2.152141 1.086337 6.113220 6.170312 5.389719 5.949077 5.767552 4.307323 2.441030 0.000000 4.483247 5.087460 5.110566 6.714149 5.066405 5.391794 3.921897 4.254429 2.762918 2.176180 3.759034 3.124531 4.284270 4.770427 4.988481 1.095915 7.481074 6.169195 3.108937 2.425998 2.972999 5.675988 5.984932 0.000000 6.192273 6.595215 6.496993 8.213599 6.286940 5.463798 3.491100 4.310259 3.448836 2.160706 4.308317 4.235888 5.531956 5.592624 6.109368 1.094742 8.993818 7.196963 2.493971 2.434647 4.100548 6.403994 7.172030 1.768978 0.000000 5.839034 6.332769 5.959071 7.938708 6.433744 4.141180 2.596146 3.123854 2.816082 2.187701 3.215851 3.806479 4.837456 4.394539 5.086262 1.094256 8.871603 7.394599 2.683630 3.043780 4.086464 5.067021 6.087613 1.766642 1.770967 0.000000 4.552472 3.528605 4.527332 2.047310 3.899250 10.789510 10.638757 10.053664 7.900310 8.764986 8.635987 6.506937 5.875697 8.165531 6.826463 9.236921 1.092775 3.884695 9.635135 8.282698 6.109121 8.936916 6.686143 8.483736 9.954933 9.840408 0.000000 3.506744 2.771137 4.204660 2.075100 2.800679 10.242874 9.766968 9.358013 7.036256 7.669345 7.984505 5.667972 5.391110 7.785725 6.575229 8.000476 1.093283 3.226782 8.578927 7.089395 5.043196 8.692497 6.711999 7.184552 8.609131 8.696074 1.778433 0.000000 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6.266501 4.615764 6.371893 7.391013 7.389144 4.178779 3.899020 4.854656 1.776053 1.789458 0.000000 0.7582922 0.1752077 0.1662742 -18.78876 -18.78753 -14.21205 -10.00841 -9.97109 -9.96961 -9.96840 -9.94815 -9.93966 -9.93387 -9.92955 -9.89887 -9.88253 -7.67654 -6.51925 -5.70226 -5.68877 -5.68872 -4.73560 -4.73463 -4.73418 -1.14226 -1.06718 -1.01480 -0.98904 -0.97207 -0.83818 -0.77250 -0.74474 -0.73853 -0.68918 -0.67794 -0.66574 -0.65586 -0.60453 -0.58556 -0.56621 -0.53452 -0.51708 -0.50800 -0.49222 -0.48839 -0.47601 -0.45760 -0.45116 -0.43541 -0.43265 -0.42833 -0.42290 -0.41966 -0.40739 -0.39405 -0.38364 -0.38286 -0.36417 -0.36070 -0.34265 -0.33695 -0.32403 -0.31451 -0.29969 -0.29626 -0.28812 -0.27646 -0.26467 -0.25613 -0.25202 -0.25089 -0.23440 -0.23293 -0.22415 -0.12726 -0.06626 -0.05178 -0.03647 -0.01382 0.00309 0.04731 0.07367 0.07835 0.08226 0.08469 0.09382 0.10542 0.10711 0.11852 0.12277 0.13069 0.14103 0.14663 0.15061 0.15456 0.16208 0.16563 0.17032 0.17969 0.18199 0.19098 0.19542 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5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74111 1.22726 0.97834 1.00892 1.08167 0.91759 1.80479 1.80243 1.78815 0.21022 0.21046 0.21287 0.77511 0.74730 0.57039 0.86014 0.80518 0.38510 0.74224 1.22732 0.95367 1.02629 1.02507 0.38848 1.83026 1.82801 1.83454 0.16548 0.16628 0.16171 0.56121 0.53568 0.65318 0.40042 0.38374 0.29165 1.13207 0.85963 0.91450 0.93128 1.02160 1.23227 1.27044 0.24312 0.42760 0.47758 1.13218 0.85961 0.92255 0.92642 0.97896 1.20664 1.30647 0.18858 0.45556 0.48399 1.13221 0.85954 0.92220 0.93579 1.29570 1.20011 0.99120 0.51723 0.42649 0.18218 1.13266 0.85889 0.98421 0.91924 1.22203 1.05724 1.04522 0.35903 0.26417 0.36185 1.13265 0.85888 0.98302 0.92686 1.31196 0.97722 1.04243 0.40668 0.19008 0.36688 1.15952 0.83050 0.89685 0.58620 1.02774 0.96215 0.98308 0.17989 0.04248 0.29889 1.17438 0.81378 0.76389 0.36210 0.93095 0.92852 0.73856 -0.13253 -0.20224 0.16449 1.17419 0.81414 0.72338 0.67295 0.95583 0.85155 0.89804 0.19037 0.10360 0.15922 1.17422 0.81382 0.76072 0.35669 0.80153 0.96364 0.87667 -0.01785 -0.13126 0.21579 1.17426 0.81390 0.74855 0.56394 0.93677 0.93164 0.80099 0.10128 0.22543 0.24184 1.17441 0.81394 0.78048 0.24307 0.74872 0.98583 0.82155 -0.07554 -0.08389 0.16500 1.17436 0.81399 0.75644 0.55113 0.94100 0.94354 0.74354 0.10000 0.11849 0.21069 1.17430 0.81406 0.74960 0.55448 0.92149 0.94034 0.78885 0.05814 0.14986 0.22786 1.17422 0.81435 0.72865 0.67010 0.93514 0.91310 0.87342 0.22131 0.21457 0.14312 1.17428 0.81442 0.75024 0.65524 0.74271 0.93664 0.98648 0.06454 0.16184 0.21138 1.17427 0.81431 0.75000 0.66006 0.97002 0.96612 0.73170 0.17886 0.18455 0.06294 0.51156 0.21289 0.52007 0.27533 0.51291 0.17047 0.50974 0.19888 0.51270 0.21513 0.51405 0.25938 0.51462 0.25814 0.51377 0.24703 0.51457 0.23638 0.51727 0.25037 0.51467 0.22643 0.51458 0.24061 0.51842 0.24092 0.51593 0.23665 6.4637 0.0865 3.0831 7.1619 -125.6591 -120.3511 -119.2762 -1.3755 7.9846 3.4223 -3.8969 1.4111 2.4859 -1.3755 7.9846 3.4223 155.9950 -50.5805 76.3471 -66.5226 8.4724 37.2271 -46.2528 -10.1383 18.9210 8.2131 -6370.7231 -1144.5640 -808.3083 -81.3081 153.5442 -39.8761 57.0767 183.5414 55.2128 -1390.1914 -1174.7366 -343.0167 32.8638 46.4893 -7.8517 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.14946099999986 AuxInfo=1/0/N:16,17,18,10,15,14,12,9,13,11,8,6,7,4,5,3,2,1/E:(2,3)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,17.4,18.1/rA:32S1P4OOOO1O1NC3CC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s9;s8s9;s9;s3s12;s11;s13s14;s10;s4;s5;s10;s10;s12;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.042090 0.000000 3.268722 1.779368 0.000000 3.271609 1.719127 2.594730 0.000000 3.169612 1.712739 2.756179 2.643731 0.000000 8.106202 7.724383 6.312091 8.905433 8.104932 0.000000 7.465436 7.468714 6.477538 8.945721 7.659643 2.274624 0.000000 7.139000 6.898990 5.677570 8.235420 7.206455 1.294983 1.293786 0.000000 4.924833 4.629929 3.774965 6.132603 4.764559 3.677656 2.907180 2.551181 0.000000 5.488237 5.469179 4.990101 7.091590 5.292962 4.383942 2.823731 3.125296 1.522378 0.000000 5.815624 5.437058 4.202026 6.755459 5.804684 2.378753 2.395370 1.480772 1.427905 2.631889 0.000000 3.791041 3.228720 2.479779 4.728012 3.436998 4.783326 4.307459 3.807624 1.417887 2.511610 2.419364 0.000000 3.765334 2.813476 1.408601 3.970897 3.491401 4.960866 5.078626 4.272818 2.469947 3.831839 2.795098 1.411448 0.000000 5.815067 5.207663 3.676271 6.251072 5.837946 2.723838 3.616633 2.452623 2.489452 3.923571 1.419261 2.811157 2.419972 0.000000 4.899525 4.043068 2.392572 4.917210 4.841253 4.117664 4.815467 3.757225 2.883475 4.403134 2.446549 2.460000 1.415111 1.399884 0.000000 5.364247 5.907942 5.687142 7.606183 5.956129 5.065246 3.166834 3.778832 2.550700 1.553559 3.474416 3.360548 4.608227 4.711602 5.183214 0.000000 3.682381 2.760621 3.332174 1.482590 4.053205 9.406876 9.601405 8.830433 6.943322 8.014620 7.381163 5.605836 4.657079 6.694023 5.329261 8.379223 0.000000 4.567780 2.777339 3.250471 3.004246 1.491532 8.462508 8.274867 7.704191 5.438096 6.044768 6.329571 4.185630 4.050137 6.234558 5.213303 6.971654 4.472279 0.000000 6.580182 6.460861 5.832465 8.034212 6.202315 4.007564 2.299359 2.832382 2.177167 1.101679 2.831406 3.381554 4.597887 4.217872 4.948425 2.172810 8.973761 6.798948 0.000000 5.306118 5.158736 4.928487 6.769572 4.668920 5.316188 3.870486 4.108166 2.141752 1.106258 3.447420 2.591265 3.986040 4.596380 4.823827 2.179334 7.840736 5.379669 1.785992 0.000000 3.339175 2.856798 2.738323 4.474643 2.706851 5.763858 5.007143 4.705506 2.165461 2.666224 3.414426 1.095613 2.176609 3.906506 3.449132 3.386799 5.515638 3.647950 3.645747 2.325478 0.000000 6.773221 6.173202 4.564847 7.085140 6.866340 2.340561 3.865603 2.605339 3.462199 4.794460 2.165416 3.903277 3.423265 1.092739 2.175491 5.523374 7.398936 7.181632 4.923218 5.548862 4.998563 0.000000 5.291317 4.305780 2.590435 4.813675 5.275431 4.774647 5.766657 4.634802 3.976101 5.494881 3.448317 3.444207 2.174670 2.182677 1.092890 6.236347 4.996190 5.513681 6.030062 5.885966 4.342401 2.538948 0.000000 4.393752 5.193665 5.213448 6.900457 5.383346 5.708279 4.041890 4.443372 2.799689 2.207760 3.841444 3.159413 4.320626 4.863675 5.067060 1.104908 7.610295 6.558815 3.100626 2.549541 3.015191 5.755176 6.057307 0.000000 6.067046 6.684307 6.620062 8.398722 6.542613 5.849955 3.754190 4.582510 3.500420 2.191741 4.451126 4.281194 5.600324 5.748753 6.239429 1.104664 9.240692 7.549883 2.508554 2.497185 4.127858 6.539636 7.303675 1.790473 0.000000 5.905337 6.515926 6.103685 8.172686 6.769559 4.526179 2.577520 3.311505 2.842147 2.196641 3.321055 3.854757 4.918970 4.536243 5.217366 1.102479 8.808520 7.773116 2.509760 3.097674 4.134183 5.183028 6.231262 1.795509 1.786797 0.000000 4.648711 3.641424 4.228822 2.055540 4.664799 10.345794 10.614233 9.811468 7.924554 8.989948 8.356613 6.566149 5.601585 7.624366 6.236364 9.411623 1.099429 4.834821 9.933057 8.756009 6.436852 8.292639 5.819416 8.649323 10.250961 9.872659 0.000000 3.196644 2.947255 3.819552 2.137685 4.359955 9.705529 9.722162 9.050025 7.121406 8.095137 7.627785 5.820200 5.015232 7.042058 5.748253 8.255641 1.104928 5.069620 9.111004 7.945029 5.658577 7.774859 5.511974 7.387792 9.083685 8.668094 1.809740 0.000000 4.055026 3.099001 3.064240 2.131780 4.526633 8.767308 9.176131 8.309773 6.669603 7.884492 6.901128 5.423123 4.283120 6.051268 4.685130 8.290455 1.103507 4.882439 8.788104 7.845223 5.551272 6.644169 4.187201 7.594317 9.231576 8.602995 1.810071 1.815031 0.000000 5.212499 3.649531 4.190702 4.020720 2.053235 8.862941 8.501262 8.049221 5.754979 6.115146 6.761474 4.641114 4.783941 6.853141 5.976942 7.082053 5.499888 1.099550 6.796306 5.299314 3.965303 7.822332 6.389998 6.742991 7.518339 7.973615 5.825339 6.027114 5.964020 0.000000 4.877179 3.052977 3.684551 2.644749 2.136427 9.323618 9.251960 8.620608 6.393679 7.078870 7.210050 5.080468 4.735981 6.965086 5.819220 7.942985 4.035853 1.101516 7.860603 6.444010 4.587595 7.863143 5.940881 7.454517 8.545966 8.719150 4.166689 4.714474 4.568913 1.814262 0.000000 4.944699 3.029745 2.846587 3.292440 2.144661 7.674388 7.713731 7.029093 4.967115 5.744755 5.678095 3.795238 3.499508 5.475188 4.485221 6.827856 4.651960 1.103897 6.403777 5.201406 3.525316 6.357225 4.751758 6.538140 7.488883 7.537616 5.069578 5.372315 4.815647 1.812358 1.812729 0.000000 0.6340350 0.1722816 0.1595756 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 217 217 218 218 218 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 51778 LenC2= 8978 LenP2D= 27753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.57D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 217 217 217 217 217 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1557.77918172467 -1557.97944211063 -0.200260385957 -1558.26464288500 -0.285200774371 -1558.13588155984 0.128761325162 -1558.27435226904 -0.138470709204 -1558.32547893269 -0.051126663644 -1558.32745685259 -0.001977919906 -1558.32785388331 -0.000397030715 -1558.32786981528 -0.000015931974 -1558.32827129534 -0.000401480062 -1558.32827126718 0.000000028162 -1558.32827190061 -0.000000633434 -1558.32827188595 0.000000014662 -1558.32827231699 -0.000000431038 -1558.32827233889 -0.000000021900 -1558.32827233998 -0.000000001088 -1558.32827234012 -0.000000000137 -1558.32827234011 0.000000000004 -1558.32827234 18 1.554427285397e+03 -7.029412049906e+03 2.238443702201e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.54302061e+00 3.40308772e-02 1.21299874e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006574714 0.022519150 -0.038025567 0.007468106 0.019439338 -0.037276455 -0.008544469 -0.058065977 0.018607922 0.009467531 -0.050434237 0.020112178 -0.010302495 0.052458954 0.009913103 -0.025755109 -0.047278361 -0.007173587 -0.029966276 0.040173627 0.002542579 0.004216807 -0.002586049 -0.000084281 -0.010831997 0.017768978 0.009173663 0.028100216 0.027579042 0.021344088 0.019976701 -0.010674539 -0.002928702 -0.005278603 0.006017098 0.000536743 -0.007793662 0.007752804 -0.002449850 0.004927889 -0.018119669 -0.001822089 -0.002098452 -0.016609887 -0.001632333 -0.008535078 0.003020324 -0.006258167 0.023449221 0.008613835 -0.008268696 0.006693897 -0.004767550 0.030661622 -0.008872101 -0.006155627 -0.007260818 0.011622336 0.002789198 0.000293180 0.004070777 0.005336274 0.001611632 -0.006554165 0.000134717 -0.000273827 0.003937701 -0.003369937 -0.000847455 0.005860525 -0.000332470 -0.002059867 -0.002860925 0.005786998 0.000155242 -0.005522495 -0.002093043 -0.003111405 0.000848399 -0.005198446 0.003964532 0.002850729 0.009741000 0.000499277 0.003112617 0.002003279 -0.007570816 -0.002740218 0.005532057 0.001004015 0.007412202 -0.002684550 0.003130610 -0.001784894 -0.008296331 0.003493528 0.058065977 0.016381469 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1558.38505797725 -1558.38506781780 -0.000009840544 -1558.38506693430 0.000000883494 -1558.38506794603 -0.000001011733 -1558.38506796832 -0.000000022290 -1558.38506799564 -0.000000027320 -1558.38506799892 -0.000000003272 -1558.38506799914 -0.000000000224 -1558.38506799909 0.000000000046 -1558.38506799914 -0.000000000046 -1558.38506800 10 1.552497228654e+03 -6.914994143867e+03 2.182853299897e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.087887 -76.536945 -18.831922 -18.823909 -18.823366 -18.795572 -18.794250 -14.207169 -10.003922 -9.975679 -9.973256 -9.970016 -9.956239 -9.940925 -9.936088 -9.933827 -9.910147 -9.885947 -7.688531 -6.505830 -5.715395 -5.701004 -5.700592 -4.722394 -4.721815 -4.721681 -1.104050 -1.010318 -0.972680 -0.957488 -0.947297 -0.820790 -0.745542 -0.735468 -0.719741 -0.680063 -0.662165 -0.651765 -0.639574 -0.596212 -0.570954 -0.559192 -0.526251 -0.499718 -0.488289 -0.484800 -0.468995 -0.459129 -0.443438 -0.431839 -0.427846 -0.423540 -0.419902 -0.411745 -0.408724 -0.404627 -0.388933 -0.382827 -0.381547 -0.359754 -0.354164 -0.337955 -0.325865 -0.317746 -0.313501 -0.306182 -0.304106 -0.286795 -0.275012 -0.262663 -0.254180 -0.250200 -0.246898 -0.237579 -0.234399 -0.228129 -0.132847 -0.102596 -0.067250 -0.053384 -0.042543 -0.032417 0.008285 0.053029 0.055944 0.066919 0.073596 0.087704 0.097516 0.101333 0.102584 0.109392 0.127050 0.133715 0.139731 0.148448 0.153603 0.155577 0.156550 0.158511 0.165857 0.170732 0.176991 0.180475 0.189309 0.204439 0.211117 0.215095 0.216869 0.222205 0.232439 0.242275 0.252056 0.259444 0.271228 0.273047 0.278914 0.282491 0.294742 0.300142 0.324434 0.327389 0.339018 0.342194 0.348739 0.362633 0.369111 0.383245 0.384913 0.391272 0.398286 0.411169 0.423642 0.448133 0.455077 0.467231 0.474958 0.478799 0.492587 0.498915 0.513936 0.524671 0.550523 0.558009 0.569258 0.584230 0.587990 0.599121 0.603588 0.611581 0.626370 0.644553 0.663034 0.670944 0.679047 0.694628 0.719426 0.744552 0.749770 0.756601 0.777558 0.797241 0.820447 0.826803 0.859500 0.876398 0.879718 0.902131 0.915916 0.918698 0.936629 0.961240 0.972882 0.981555 0.988488 1.023624 1.043646 1.053646 1.074889 1.084018 1.085834 1.095072 1.106123 1.115250 1.117963 1.146837 1.150642 1.191990 1.199573 1.295917 1.354107 1.384494 1.433741 1.478358 1.572800 1.596671 1.737108 1.786607 4.569997 4.630801 4.690011 5.104213 5.123515 5.198228 6.229017 7.271967 22.257396 22.465087 22.490132 22.507529 22.556134 22.586550 22.637282 22.652491 22.687961 22.759637 31.347126 41.393899 41.450088 41.462401 41.550901 41.557885 166.588131 191.457321 121.096227 106.133093 29.116189 29.117878 29.117756 29.116628 29.116878 22.047036 15.956897 15.954070 15.959332 15.958856 15.955492 15.953998 15.954096 15.952887 15.957134 15.957534 18.392808 15.610029 17.447542 17.469759 17.470460 14.676716 14.674960 14.676979 2.490351 2.492957 2.657310 2.697188 2.817413 1.608032 1.911191 1.609216 2.108208 1.563244 1.871573 1.791288 2.019191 1.538186 2.083381 1.509886 1.907236 1.673299 2.131768 1.795904 1.670292 1.757064 1.746978 2.254094 1.244941 1.204110 1.293067 1.385293 1.555472 1.219258 1.482040 1.436917 1.534598 1.408137 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5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74116 1.22719 0.97921 1.00855 1.09254 0.91458 1.80461 1.79790 1.79017 0.21070 0.21174 0.21284 0.76594 0.68181 0.58635 0.89836 0.72798 0.51237 0.74236 1.22714 0.95617 1.02450 1.03734 0.46540 1.82756 1.82755 1.83088 0.16644 0.16542 0.16375 0.51998 0.53623 0.58631 0.38793 0.34048 0.31721 1.13241 0.85931 0.93950 0.94990 1.00181 1.13816 1.26790 0.27254 0.43471 0.50155 1.13244 0.85938 0.94093 0.95039 1.08535 1.19021 1.12070 0.37724 0.42653 0.40440 1.13248 0.85930 0.94488 0.95238 1.29285 1.14918 0.94460 0.52336 0.44549 0.22589 1.13276 0.85883 0.99022 0.93087 1.28669 0.94831 1.05198 0.41086 0.22700 0.37599 1.13275 0.85884 0.98931 0.93535 1.23275 1.01993 1.03687 0.38083 0.25160 0.37244 1.15967 0.83047 0.89333 0.65633 1.00258 0.94068 0.96214 0.18007 0.04788 0.31226 1.17446 0.81385 0.76241 0.40386 0.91375 0.90485 0.73886 -0.12633 -0.21445 0.16659 1.17425 0.81420 0.72330 0.68497 0.94313 0.84406 0.88952 0.19243 0.10661 0.14012 1.17435 0.81388 0.75695 0.44068 0.76553 0.94622 0.86738 -0.03048 -0.13551 0.21821 1.17431 0.81397 0.74694 0.57262 0.91527 0.92077 0.80424 0.07084 0.21727 0.25727 1.17449 0.81396 0.77912 0.30593 0.74518 0.96585 0.80614 -0.05470 -0.07780 0.16936 1.17439 0.81401 0.75640 0.56308 0.93148 0.93153 0.74943 0.08160 0.11992 0.21950 1.17434 0.81409 0.74943 0.56925 0.92219 0.92057 0.78844 0.07711 0.12514 0.23051 1.17426 0.81438 0.72700 0.68628 0.93130 0.90205 0.86704 0.22276 0.20185 0.15047 1.17439 0.81439 0.75202 0.67258 0.92036 0.89487 0.80514 0.17473 0.14815 0.11462 1.17440 0.81432 0.75294 0.68151 0.97549 0.92817 0.71476 0.18647 0.16613 0.07731 0.50883 0.24656 0.51477 0.27485 0.50974 0.19919 0.50616 0.20742 0.50979 0.22579 0.51039 0.26640 0.51079 0.26725 0.50866 0.24301 0.51086 0.24030 0.50832 0.24735 0.51118 0.24429 0.51045 0.24540 0.50995 0.23175 0.51080 0.24654 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H -0.163991 0.877361 -0.497795 -0.487566 -0.470406 -0.213498 -0.210673 0.014573 0.462147 -0.512598 0.182793 -0.493502 0.372469 -0.341332 -0.371059 -0.677390 -0.471241 -0.471501 0.244610 0.210380 0.291063 0.286421 0.264422 0.223216 0.221952 0.248331 0.248838 0.244329 0.244536 0.244151 0.258297 0.242664 0.00000 2.41420087e+00 -5.38846332e-01 7.75002251e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1363 -1.3696 1.9699 6.5886 -132.0624 -121.6011 -114.4487 -16.0204 0.4443 6.6319 -9.3584 1.1030 8.2554 -16.0204 0.4443 6.6319 49.0740 -123.2463 55.4071 -66.0820 -50.1721 12.4908 -36.8294 -31.8105 5.4453 13.5046 -6757.4639 -1546.6104 -798.2482 -581.1332 -209.8691 -337.2224 44.1916 30.8687 52.0481 -1443.4926 -1134.1717 -404.4808 80.4347 -24.2217 -67.1647 0 -1558.385068 4.383E-9 1.618E-5 -6.9577149,0.8200272,6.1376878,-11.9107944,0.3302987,4.9306213 C01 [X(C10H14N1O5P1S1)] 2.4142009 -0.5388463 0.7750023 @ 0.000003240 -0.000002272 -0.000034324 0.000030604 0.000082561 0.000021798 -0.000015735 -0.000068774 0.000043556 0.000002162 0.000028254 0.000020025 0.000008319 -0.000034857 -0.000003071 -0.000003269 -0.000000149 -0.000007322 0.000004412 -0.000010773 -0.000004692 -0.000008939 0.000000867 0.000003788 -0.000010132 -0.000002977 0.000002424 0.000000366 -0.000016163 -0.000010401 -0.000009015 0.000009459 -0.000008249 0.000013455 -0.000004050 0.000011884 -0.000038366 0.000028190 -0.000022959 0.000015183 -0.000017603 -0.000001293 -0.000006528 -0.000006719 -0.000005881 -0.000001465 0.000003048 -0.000007547 0.000018425 -0.000008671 -0.000015072 -0.000000145 0.000004271 0.000001858 -0.000002950 0.000001817 0.000000693 0.000001155 0.000003750 -0.000001725 -0.000001978 0.000001233 -0.000002639 0.000004090 0.000000651 -0.000002897 0.000007134 0.000000636 -0.000000828 0.000001035 -0.000001910 -0.000001248 -0.000004214 -0.000000608 -0.000003830 0.000001041 -0.000001058 -0.000005463 0.000002247 -0.000001572 0.000014675 -0.000003567 -0.000001172 0.000005862 0.000003280 0.000005651 -0.000002990 -0.000007290 0.000000581 0.000006538 -0.000000464 0.000009312 0.000007218 -0.000002091 -0.000000957 0.000002112 277.14946099999986 AuxInfo=1/0/N:16,17,18,10,15,14,12,9,13,11,8,6,7,4,5,3,2,1/E:(2,3)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,17.4,18.1/rA:32S1P4OOOO1O1NC3CC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s9;s8s9;s9;s3s12;s11;s13s14;s10;s4;s5;s10;s10;s12;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000083105 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H14NO5PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 277.14946099999986 0 1 AuxInfo=1/0/N:16,17,18,10,15,14,12,9,13,11,8,6,7,4,5,3,2,1/E:(2,3)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,17.4,18.1/rA:32S1P4OOOO1O1NC3CC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s9;s8s9;s9;s3s12;s11;s13s14;s10;s4;s5;s10;s10;s12;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26210.inp" -scrdir="/scratch/" chk=000083105-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000083105 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000039 0.082135 0.021154 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.291851e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1621.2585842652 224 512 224 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.14946099999986 AuxInfo=1/0/N:16,17,18,10,15,14,12,9,13,11,8,6,7,4,5,3,2,1/E:(2,3)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,17.4,18.1/rA:32S1P4OOOO1O1NC3CC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s9;s8s9;s9;s3s12;s11;s13s14;s10;s4;s5;s10;s10;s12;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.042090 0.000000 3.268722 1.779368 0.000000 3.271609 1.719126 2.594729 0.000000 3.169612 1.712739 2.756179 2.643731 0.000000 8.106203 7.724384 6.312092 8.905434 8.104932 0.000000 7.465436 7.468713 6.477538 8.945720 7.659643 2.274623 0.000000 7.139000 6.898990 5.677570 8.235420 7.206455 1.294982 1.293786 0.000000 4.924832 4.629929 3.774965 6.132603 4.764558 3.677657 2.907180 2.551181 0.000000 5.488237 5.469179 4.990101 7.091590 5.292962 4.383942 2.823730 3.125296 1.522378 0.000000 5.815623 5.437057 4.202026 6.755459 5.804684 2.378754 2.395370 1.480773 1.427905 2.631888 0.000000 3.791041 3.228720 2.479779 4.728012 3.436998 4.783326 4.307459 3.807624 1.417886 2.511610 2.419363 0.000000 3.765334 2.813476 1.408602 3.970897 3.491401 4.960866 5.078625 4.272817 2.469946 3.831839 2.795098 1.411448 0.000000 5.815067 5.207663 3.676271 6.251072 5.837946 2.723839 3.616633 2.452623 2.489452 3.923571 1.419261 2.811157 2.419972 0.000000 4.899525 4.043067 2.392572 4.917209 4.841253 4.117665 4.815467 3.757225 2.883475 4.403133 2.446549 2.460000 1.415111 1.399884 0.000000 5.364247 5.907942 5.687142 7.606183 5.956129 5.065246 3.166834 3.778832 2.550701 1.553559 3.474416 3.360548 4.608227 4.711601 5.183214 0.000000 3.682381 2.760621 3.332174 1.482590 4.053206 9.406877 9.601405 8.830433 6.943321 8.014620 7.381162 5.605836 4.657079 6.694022 5.329261 8.379224 0.000000 4.567780 2.777338 3.250470 3.004245 1.491532 8.462508 8.274867 7.704191 5.438096 6.044768 6.329571 4.185630 4.050137 6.234557 5.213303 6.971654 4.472279 0.000000 6.580181 6.460861 5.832465 8.034212 6.202315 4.007563 2.299359 2.832382 2.177167 1.101679 2.831406 3.381554 4.597886 4.217872 4.948424 2.172809 8.973761 6.798948 0.000000 5.306118 5.158736 4.928487 6.769572 4.668919 5.316188 3.870486 4.108166 2.141752 1.106258 3.447420 2.591266 3.986040 4.596380 4.823827 2.179334 7.840736 5.379669 1.785992 0.000000 3.339175 2.856798 2.738323 4.474643 2.706851 5.763858 5.007142 4.705506 2.165461 2.666224 3.414426 1.095613 2.176609 3.906506 3.449132 3.386799 5.515639 3.647951 3.645747 2.325477 0.000000 6.773222 6.173203 4.564848 7.085140 6.866340 2.340561 3.865603 2.605338 3.462199 4.794460 2.165416 3.903277 3.423265 1.092740 2.175491 5.523374 7.398937 7.181632 4.923217 5.548862 4.998563 0.000000 5.291317 4.305780 2.590436 4.813675 5.275432 4.774648 5.766657 4.634802 3.976101 5.494881 3.448317 3.444207 2.174670 2.182677 1.092891 6.236347 4.996190 5.513681 6.030062 5.885966 4.342401 2.538948 0.000000 4.393752 5.193665 5.213448 6.900457 5.383346 5.708279 4.041889 4.443372 2.799689 2.207760 3.841443 3.159413 4.320626 4.863674 5.067060 1.104908 7.610296 6.558815 3.100626 2.549541 3.015191 5.755176 6.057308 0.000000 6.067046 6.684307 6.620062 8.398722 6.542613 5.849954 3.754189 4.582510 3.500421 2.191741 4.451125 4.281194 5.600324 5.748752 6.239429 1.104664 9.240692 7.549884 2.508554 2.497185 4.127857 6.539635 7.303675 1.790472 0.000000 5.905337 6.515926 6.103686 8.172686 6.769560 4.526179 2.577519 3.311505 2.842147 2.196641 3.321055 3.854757 4.918970 4.536243 5.217366 1.102479 8.808520 7.773116 2.509760 3.097675 4.134183 5.183028 6.231262 1.795509 1.786797 0.000000 4.648711 3.641424 4.228821 2.055539 4.664798 10.345794 10.614233 9.811467 7.924553 8.989948 8.356612 6.566148 5.601585 7.624366 6.236364 9.411623 1.099429 4.834819 9.933056 8.756008 6.436852 8.292639 5.819416 8.649323 10.250960 9.872659 0.000000 3.196644 2.947256 3.819552 2.137685 4.359956 9.705529 9.722161 9.050024 7.121406 8.095137 7.627785 5.820200 5.015232 7.042058 5.748253 8.255641 1.104928 5.069620 9.111004 7.945029 5.658577 7.774859 5.511974 7.387792 9.083686 8.668095 1.809740 0.000000 4.055027 3.099002 3.064240 2.131780 4.526634 8.767309 9.176131 8.309773 6.669603 7.884492 6.901128 5.423123 4.283121 6.051269 4.685131 8.290456 1.103507 4.882439 8.788104 7.845223 5.551273 6.644170 4.187202 7.594318 9.231577 8.602996 1.810070 1.815031 0.000000 5.212500 3.649532 4.190702 4.020721 2.053235 8.862941 8.501262 8.049221 5.754979 6.115146 6.761474 4.641114 4.783941 6.853141 5.976942 7.082053 5.499889 1.099552 6.796306 5.299313 3.965304 7.822332 6.389999 6.742992 7.518339 7.973615 5.825339 6.027115 5.964021 0.000000 4.877179 3.052977 3.684551 2.644750 2.136427 9.323618 9.251960 8.620608 6.393680 7.078871 7.210050 5.080469 4.735982 6.965086 5.819221 7.942986 4.035853 1.101516 7.860604 6.444010 4.587596 7.863144 5.940882 7.454517 8.545966 8.719151 4.166688 4.714474 4.568914 1.814263 0.000000 4.944698 3.029744 2.846586 3.292440 2.144661 7.674388 7.713731 7.029093 4.967114 5.744755 5.678095 3.795237 3.499508 5.475188 4.485220 6.827856 4.651960 1.103897 6.403777 5.201406 3.525316 6.357226 4.751758 6.538141 7.488883 7.537617 5.069577 5.372315 4.815646 1.812359 1.812729 0.000000 C10H14NO5PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.14946099999986 AuxInfo=1/0/N:16,17,18,10,15,14,12,9,13,11,8,6,7,4,5,3,2,1/E:(2,3)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,17.4,18.1/rA:32S1P4OOOO1O1NC3CC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s9;s8s9;s9;s3s12;s11;s13s14;s10;s4;s5;s10;s10;s12;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6340351 0.1722816 0.1595756 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 51778 LenC2= 8978 LenP2D= 27753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.57D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 217 217 217 217 217 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1557.81688137299 -1558.01629051283 -0.199409139834 -1558.31863419874 -0.302343685915 -1558.34516966759 -0.026535468849 -1558.36364169317 -0.018472025581 -1558.37722943278 -0.013587739601 -1558.38420836618 -0.006978933407 -1558.38473530910 -0.000526942919 -1558.38477142948 -0.000036120382 -1558.38477843910 -0.000007009623 -1558.38502936869 -0.000250929580 -1558.38502885744 0.000000511241 -1558.38502980876 -0.000000951319 -1558.38502993416 -0.000000125396 -1558.38503003557 -0.000000101409 -1558.38503006321 -0.000000027644 -1558.38503006607 -0.000000002863 -1558.38503006615 -0.000000000077 -1558.38503006615 -0.000000000002 -1558.38503007 19 1.552497398190e+03 -6.914994790289e+03 2.182853777768e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400446. IVT= 172646 IEndB= 172646 NGot= 4160749568 MDV= 3843044323 LenX= 3843044323 LenY= 3842993706 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749020 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237415. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.14D-14 1.01D-09 XBig12= 6.07D+02 1.25D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.14D-14 1.01D-09 XBig12= 6.82D+02 8.97D+00. 96 vectors produced by pass 2 Test12= 1.14D-14 1.01D-09 XBig12= 1.71D+00 1.32D-01. 96 vectors produced by pass 3 Test12= 1.14D-14 1.01D-09 XBig12= 1.26D-03 2.51D-03. 76 vectors produced by pass 4 Test12= 1.14D-14 1.01D-09 XBig12= 2.33D-07 6.45D-05. 13 vectors produced by pass 5 Test12= 1.14D-14 1.01D-09 XBig12= 1.67D-11 3.25D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.01D-09 XBig12= 2.37D-15 6.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 476 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.611 -3.100 180.027 0.205 -3.984 132.863 440.494 -14.270 427.805 14.523 -30.718 252.739 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1561.800S 2017-06-12T16:32:47.000+02:00 -88.08785 -76.53693 -18.83191 -18.82390 -18.82335 -18.79558 -18.79426 -14.20717 -10.00393 -9.97568 -9.97325 -9.97002 -9.95625 -9.94093 -9.93609 -9.93384 -9.91015 -9.88595 -7.68850 -6.50582 -5.71537 -5.70097 -5.70056 -4.72238 -4.72181 -4.72167 -1.10406 -1.01031 -0.97267 -0.95748 -0.94730 -0.82080 -0.74554 -0.73547 -0.71974 -0.68007 -0.66216 -0.65176 -0.63957 -0.59622 -0.57095 -0.55920 -0.52625 -0.49972 -0.48829 -0.48479 -0.46900 -0.45913 -0.44343 -0.43184 -0.42784 -0.42353 -0.41990 -0.41174 -0.40872 -0.40463 -0.38893 -0.38283 -0.38155 -0.35975 -0.35416 -0.33795 -0.32586 -0.31774 -0.31350 -0.30618 -0.30411 -0.28679 -0.27500 -0.26267 -0.25419 -0.25020 -0.24689 -0.23757 -0.23438 -0.22813 -0.13285 -0.10259 -0.06725 -0.05338 -0.04252 -0.03241 0.00830 0.05304 0.05593 0.06692 0.07360 0.08772 0.09752 0.10133 0.10259 0.10939 0.12705 0.13372 0.13973 0.14845 0.15361 0.15558 0.15657 0.15852 0.16585 0.17073 0.17699 0.18048 0.18932 0.20444 0.21112 0.21512 0.21688 0.22221 0.23245 0.24228 0.25207 0.25945 0.27123 0.27305 0.27892 0.28250 0.29475 0.30014 0.32445 0.32738 0.33902 0.34218 0.34873 0.36262 0.36908 0.38322 0.38491 0.39131 0.39834 0.41117 0.42362 0.44814 0.45509 0.46726 0.47499 0.47881 0.49260 0.49891 0.51395 0.52468 0.55051 0.55802 0.56926 0.58422 0.58799 0.59911 0.60359 0.61159 0.62636 0.64456 0.66301 0.67093 0.67904 0.69463 0.71944 0.74456 0.74978 0.75660 0.77756 0.79725 0.82044 0.82682 0.85951 0.87640 0.87971 0.90213 0.91592 0.91870 0.93663 0.96124 0.97289 0.98156 0.98850 1.02364 1.04366 1.05367 1.07490 1.08402 1.08584 1.09507 1.10613 1.11525 1.11796 1.14685 1.15065 1.19199 1.19958 1.29594 1.35412 1.38450 1.43374 1.47836 1.57281 1.59669 1.73709 1.78665 4.57001 4.63082 4.69001 5.10421 5.12352 5.19826 6.22902 7.27199 22.25739 22.46510 22.49013 22.50752 22.55613 22.58654 22.63728 22.65249 22.68795 22.75963 31.34712 41.39391 41.45009 41.46240 41.55091 41.55789 166.58814 191.45735 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H -0.164043 0.877490 -0.497891 -0.487601 -0.470471 -0.213486 -0.210671 0.014561 0.462059 -0.512757 0.182943 -0.493717 0.372714 -0.341384 -0.371041 -0.677313 -0.471224 -0.471456 0.244663 0.210407 0.291063 0.286453 0.264445 0.223215 0.221952 0.248323 0.248834 0.244326 0.244530 0.244149 0.258289 0.242640 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S P O O O O O N C C C C C C C C C C -0.164043 0.877490 -0.497891 -0.487601 -0.470471 -0.213486 -0.210671 0.014561 0.462059 -0.057687 0.182943 -0.202654 0.372714 -0.054931 -0.106596 0.016177 0.266467 0.273621 0.00000 2.39396714e+00 -7.47521852e-01 6.54213758e-01 2.46611485e+02 -3.09986878e+00 1.80026683e+02 2.05239233e-01 -3.98431424e+00 1.32863225e+02 -7.2972 -3.6479 -0.0020 0.0013 0.0014 7.5408 20.2710 22.1377 37.5692 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.9169 21.6680 37.5482 42.5611 59.9409 73.3084 89.4775 98.6282 107.7752 116.4775 134.2064 138.9912 157.9585 193.0295 208.0174 214.8998 226.4593 270.6579 296.4863 303.5321 318.3052 331.8956 387.2124 396.0455 415.7406 441.7968 494.2142 518.4262 550.2872 582.8357 626.8847 646.9785 669.0226 682.3711 711.4530 732.4023 747.9790 773.1438 793.5784 840.1308 886.6593 911.4117 948.0876 970.8129 976.9389 987.3010 1049.5508 1062.5889 1077.7168 1107.1258 1114.2682 1125.3607 1132.6606 1138.8725 1165.5780 1205.9594 1225.0917 1246.9655 1289.5015 1303.8417 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